methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate

C19H16IN3O4 — CID 3937118

IUPACmethyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccn(C(O)c2cccc(I)c2)n1
InChIInChI=1S/C19H16IN3O4/c1-27-19(26)14-7-2-3-8-15(14)21-17(24)16-9-10-23(22-16)18(25)12-5-4-6-13(20)11-12/h2-11,18,25H,1H3,(H,21,24)
InChIKeyHNMZBICYFWLEOI-UHFFFAOYSA-N
MW477.26 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate

methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate (PubChem CID 3937118) has the molecular formula C19H16IN3O4 and a molecular weight of 477.26 g/mol. Its IUPAC name is methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate
PubChem CID3937118
Molecular FormulaC19H16IN3O4
Molecular Weight477.26 g/mol
Exact Mass477.02
IUPAC Namemethyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccn(C(O)c2cccc(I)c2)n1
InChIInChI=1S/C19H16IN3O4/c1-27-19(26)14-7-2-3-8-15(14)21-17(24)16-9-10-23(22-16)18(25)12-5-4-6-13(20)11-12/h2-11,18,25H,1H3,(H,21,24)
InChIKeyHNMZBICYFWLEOI-UHFFFAOYSA-N
XLogP3.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088
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methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
methyl 2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110692910
methyl 2-[[5-(3-methoxyphenyl)-1-methylpyrazole-3-carbonyl]amino]benzoate
CID 110336415
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
methyl 2-[[1-[(3-fluorophenyl)methoxy]-2-oxopyridine-3-carbonyl]amino]benzoate
CID 110382409
methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112849257
methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109373726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate (CID 3937118) is methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccn(C(O)c2cccc(I)c2)n1.
What is the InChIKey of methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate?
The InChIKey is HNMZBICYFWLEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O4/c1-27-19(26)14-7-2-3-8-15(14)21-17(24)16-9-10-23(22-16)18(25)12-5-4-6-13(20)11-12/h2-11,18,25H,1H3,(H,21,24).
What are the key properties of methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate?
methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate has a molecular weight of 477.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[hydroxy-(3-iodophenyl)methyl]pyrazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3937118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).